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InP_RS.out

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  1. output in crystal-misc/InP_RS/InP_RS.out
  2. input data crystal-misc/InP_RS/InP_RS.d12
  3. InP rocksalt structure
  4. CRYSTAL
  5. 0 0 0
  6.  225
  7. 5.54
  8. 2
  9.  49 0.    0.    0.
  10.  15 0.5   0.5   0.5
  11. END
  12. 49 10
  13. 0 0 9 2.0 1.0229
  14.    3806666.0     0.0000487
  15.     565677.0     0.000386
  16.     122672.0     0.00225
  17.      31208.0     0.0112
  18.       8973.58    0.0464
  19.       2855.32    0.1551
  20.       1009.92    0.3512
  21.        400.013   0.427
  22.        167.569   0.1887
  23. 0 1 7 8.0 1.0262
  24.      11017.4    -0.00033  0.00104
  25.       2546.93   -0.00642  0.00957
  26.        778.611  -0.0539   0.0566
  27.        275.526  -0.1475   0.2171
  28.        110.525   0.1374   0.4533
  29.         50.5711  0.6125   0.4345
  30.         24.3037  0.4209   0.1836
  31. 0 1 6 8.0 1.0314
  32.        239.102   0.00648 -0.0146
  33.         92.7375 -0.0325  -0.0705
  34.         39.0152 -0.3244   0.0317
  35.         17.4499  0.0117   0.8767
  36.          8.1698  0.9158   1.2929
  37.          3.9132  0.4324   0.441
  38. 0 3 6 10.0 1.0
  39.        342.52    0.0128
  40.        102.01    0.0894
  41.         38.0838  0.2915
  42.         15.6905  0.4663
  43.         6.77     0.3293
  44.         2.7107   0.0554
  45. 0 1 3 8.0 1.0
  46.         6.5969  -4.5838  -0.0762
  47.         3.1744   1.9149   0.5664
  48.         1.4127   9.9244   0.8942
  49. 0 1 1 3.0 1.0
  50.         0.6351   1.0      1.0
  51. 0 3 3 10.0 1.0
  52.         5.0783   0.1939
  53.         1.9711   0.5072
  54.         0.7589   0.4477
  55. 0 3 1 0.0 1.0
  56.         0.315   1.0
  57. 0 1 1 0.0 1.0
  58.         0.285   1.0      1.0
  59. 0 1 1 0.0 1.0
  60.         0.14   1.0      1.0
  61. 15 5
  62. 0 0 8 2. 1.
  63.  202703. 0.0001
  64.  22413.1 0.0013
  65.  4625.08 0.0068
  66.  1312.41 0.0275
  67.  425.149 0.0951
  68.  146.409 0.2667
  69.  51.8363 0.4781
  70.  18.5913 0.2971
  71. 0 1 5 8. 1.
  72.  339.375 0.00089 0.00287
  73.  94.9248 -0.03549 0.02778
  74.  23.125 -0.153 0.172
  75.  6.9753 0.355 0.4215
  76.  2.275 0.9102 0.4109
  77. 0 1 2 5. 1.
  78.  1.219 -0.3715 0.09158
  79.  0.48105 1.271 0.9349
  80. 0 1 1 0. 1.
  81.  0.135 1. 1.
  82. 0 3 1 0. 1.
  83.  0.74583 1.
  84. 99   0
  85. END
  86. SHRINK
  87. 8 8
  88. LEVSHIFT
  89. 3 1
  90. FMIXING
  91. 30
  92. END
  93.  
  94.          
  95.  *******************************************************************************
  96.  *                                                                             *
  97.  *                                CRYSTAL06                                    *
  98.  *                          Release 1.0 - v1_0_1                               *
  99.  *                                                                             *
  100.  *                          Compiled:  05 ott 2006 09:51                       *
  101.  *                          Xmake: Linux-pgf                                   *
  102.  *                                                                             *
  103.  *                                                                             *
  104.  *                              MAIN AUTHORS                                   *
  105.  *                                                                             *
  106.  *        R. DOVESI(1), V.R. SAUNDERS(2), C. ROETTI(1), R. ORLANDO (1,3),      *
  107.  *     C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1), K. DOLL(6),  *
  108.  *        N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9)      *
  109.  *                                                                             *
  110.  * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY)    *
  111.  *      http://www.crystal.unito.it                                            *
  112.  * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK)   *
  113.  *     http://www.cse.clrc.ac.uk/cmg/CRYSTAL/                                  *
  114.  * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY)                *
  115.  * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO)        *
  116.  * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE)                            *
  117.  * (6) TU BRAUNSCHWEIG - BRAUNSCHWEIG (GERMANY)                                *
  118.  * (7) IMPERIAL COLLEGE - LONDON (UK)                                          *
  119.  * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE)                      *
  120.  * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN)                            *
  121.  *******************************************************************************
  122.  EEEEEEEEEE STARTING  DATE 03 10 2016 TIME 12:16:16.3
  123.  InP rocksalt structure                                                          
  124.  
  125.  CRYSTAL CALCULATION
  126.  (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
  127.  CRYSTAL FAMILY                       :  CUBIC      
  128.  CRYSTAL CLASS  (GROTH - 1921)        :  CUBIC HEXAKISOCTAHEDRAL              
  129.  
  130.  SPACE GROUP (CENTROSYMMETRIC)        :  F M 3 M        
  131.  
  132.  LATTICE PARAMETERS  (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
  133.         A           B           C        ALPHA        BETA       GAMMA
  134.      5.54000     5.54000     5.54000    90.00000    90.00000    90.00000
  135.  
  136.  
  137.  NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL:    2
  138.  
  139.  INPUT COORDINATES
  140.  
  141.  ATOM AT. N.              COORDINATES
  142.    1  49     0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  143.    2  15     5.000000000000E-01  5.000000000000E-01  5.000000000000E-01
  144.  
  145.  *******************************************************************************
  146.  
  147.  << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
  148.  
  149.  *******************************************************************************
  150.  
  151.  LATTICE PARAMETERS  (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
  152.        A          B          C         ALPHA     BETA     GAMMA        VOLUME
  153.     3.91737    3.91737    3.91737    60.00000  60.00000  60.00000     42.507866
  154.  
  155.  COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS)
  156.  
  157.  N. ATOM EQUIV AT. N.          X                  Y                  Z
  158.  
  159.    1   1   1   49 IN    0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  160.  
  161.    2   2   1   15 P    -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01
  162.  
  163.  NUMBER OF SYMMETRY OPERATORS         :   48
  164.  *******************************************************************************
  165.  * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM          
  166.  *******************************************************************************
  167.  
  168.  GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP
  169.  
  170.  GCALCO - MAX INDICES DIRECT LATTICE VECTOR  10  10  10
  171.  NO.OF VECTORS CREATED 2999 STARS   59 RMAX    58.75758 BOHR
  172.  
  173.  GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM    3
  174.  (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
  175.  *******************************************************************************
  176.  LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
  177.  PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME=    42.507866 - DENSITY 5.699 g/cm^3
  178.          A              B              C           ALPHA      BETA       GAMMA
  179.      3.91737157     3.91737157     3.91737157    60.000000  60.000000  60.000000
  180.  *******************************************************************************
  181.  ATOMS IN THE ASYMMETRIC UNIT    2 - ATOMS IN THE UNIT CELL:    2
  182.      ATOM              X/A                 Y/B                 Z/C    
  183.  *******************************************************************************
  184.    1 T  49 IN    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  185.    2 T  15 P    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
  186.  
  187.  TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
  188.  -1.0000  1.0000  1.0000  1.0000 -1.0000  1.0000  1.0000  1.0000 -1.0000
  189.  
  190.  *******************************************************************************
  191.  CRYSTALLOGRAPHIC CELL (VOLUME=        170.03146400)
  192.          A              B              C           ALPHA      BETA       GAMMA
  193.      5.54000000     5.54000000     5.54000000    90.000000  90.000000  90.000000
  194.  
  195.  COORDINATES IN THE CRYSTALLOGRAPHIC CELL
  196.      ATOM              X/A                 Y/B                 Z/C    
  197.  *******************************************************************************
  198.    1 T  49 IN    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  199.    2 T  15 P    -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
  200.  
  201.  T = ATOM BELONGING TO THE ASYMMETRIC UNIT
  202.  
  203.  ****  48 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS
  204.   V INV                   ROTATION MATRICES                       TRANSLATOR
  205.   1  1  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  1.00    0.00  0.00  0.00
  206.   2  2  0.00  1.00  0.00  1.00  0.00  0.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  207.   3  3 -1.00 -1.00 -1.00  0.00  0.00  1.00  0.00  1.00  0.00    0.00  0.00  0.00
  208.   4  4  0.00  0.00  1.00 -1.00 -1.00 -1.00  1.00  0.00  0.00    0.00  0.00  0.00
  209.   5  6  0.00  0.00  1.00  1.00  0.00  0.00  0.00  1.00  0.00    0.00  0.00  0.00
  210.   6  5  0.00  1.00  0.00  0.00  0.00  1.00  1.00  0.00  0.00    0.00  0.00  0.00
  211.   7  8  1.00  0.00  0.00  0.00  0.00  1.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  212.   8  7  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  1.00  0.00    0.00  0.00  0.00
  213.   9 10 -1.00 -1.00 -1.00  0.00  1.00  0.00  1.00  0.00  0.00    0.00  0.00  0.00
  214.  10  9  0.00  0.00  1.00  0.00  1.00  0.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  215.  11 12  0.00  1.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  1.00    0.00  0.00  0.00
  216.  12 11 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  0.00  1.00    0.00  0.00  0.00
  217.  13 13  0.00 -1.00  0.00 -1.00  0.00  0.00  0.00  0.00 -1.00    0.00  0.00  0.00
  218.  14 14 -1.00  0.00  0.00  0.00 -1.00  0.00  1.00  1.00  1.00    0.00  0.00  0.00
  219.  15 16  0.00  0.00 -1.00  1.00  1.00  1.00  0.00 -1.00  0.00    0.00  0.00  0.00
  220.  16 15  1.00  1.00  1.00  0.00  0.00 -1.00 -1.00  0.00  0.00    0.00  0.00  0.00
  221.  17 17 -1.00  0.00  0.00  0.00  0.00 -1.00  0.00 -1.00  0.00    0.00  0.00  0.00
  222.  18 18  0.00  0.00 -1.00  0.00 -1.00  0.00 -1.00  0.00  0.00    0.00  0.00  0.00
  223.  19 21  0.00  0.00 -1.00 -1.00  0.00  0.00  1.00  1.00  1.00    0.00  0.00  0.00
  224.  20 22  1.00  1.00  1.00 -1.00  0.00  0.00  0.00 -1.00  0.00    0.00  0.00  0.00
  225.  21 19  0.00 -1.00  0.00  1.00  1.00  1.00 -1.00  0.00  0.00    0.00  0.00  0.00
  226.  22 20  0.00 -1.00  0.00  0.00  0.00 -1.00  1.00  1.00  1.00    0.00  0.00  0.00
  227.  23 23  1.00  1.00  1.00  0.00 -1.00  0.00  0.00  0.00 -1.00    0.00  0.00  0.00
  228.  24 24 -1.00  0.00  0.00  1.00  1.00  1.00  0.00  0.00 -1.00    0.00  0.00  0.00
  229.  25 25 -1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00 -1.00    0.00  0.00  0.00
  230.  26 26  0.00 -1.00  0.00 -1.00  0.00  0.00  1.00  1.00  1.00    0.00  0.00  0.00
  231.  27 27  1.00  1.00  1.00  0.00  0.00 -1.00  0.00 -1.00  0.00    0.00  0.00  0.00
  232.  28 28  0.00  0.00 -1.00  1.00  1.00  1.00 -1.00  0.00  0.00    0.00  0.00  0.00
  233.  29 30  0.00  0.00 -1.00 -1.00  0.00  0.00  0.00 -1.00  0.00    0.00  0.00  0.00
  234.  30 29  0.00 -1.00  0.00  0.00  0.00 -1.00 -1.00  0.00  0.00    0.00  0.00  0.00
  235.  31 32 -1.00  0.00  0.00  0.00  0.00 -1.00  1.00  1.00  1.00    0.00  0.00  0.00
  236.  32 31 -1.00  0.00  0.00  1.00  1.00  1.00  0.00 -1.00  0.00    0.00  0.00  0.00
  237.  33 34  1.00  1.00  1.00  0.00 -1.00  0.00 -1.00  0.00  0.00    0.00  0.00  0.00
  238.  34 33  0.00  0.00 -1.00  0.00 -1.00  0.00  1.00  1.00  1.00    0.00  0.00  0.00
  239.  35 36  0.00 -1.00  0.00  1.00  1.00  1.00  0.00  0.00 -1.00    0.00  0.00  0.00
  240.  36 35  1.00  1.00  1.00 -1.00  0.00  0.00  0.00  0.00 -1.00    0.00  0.00  0.00
  241.  37 37  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00  1.00    0.00  0.00  0.00
  242.  38 38  1.00  0.00  0.00  0.00  1.00  0.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  243.  39 40  0.00  0.00  1.00 -1.00 -1.00 -1.00  0.00  1.00  0.00    0.00  0.00  0.00
  244.  40 39 -1.00 -1.00 -1.00  0.00  0.00  1.00  1.00  0.00  0.00    0.00  0.00  0.00
  245.  41 41  1.00  0.00  0.00  0.00  0.00  1.00  0.00  1.00  0.00    0.00  0.00  0.00
  246.  42 42  0.00  0.00  1.00  0.00  1.00  0.00  1.00  0.00  0.00    0.00  0.00  0.00
  247.  43 45  0.00  0.00  1.00  1.00  0.00  0.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  248.  44 46 -1.00 -1.00 -1.00  1.00  0.00  0.00  0.00  1.00  0.00    0.00  0.00  0.00
  249.  45 43  0.00  1.00  0.00 -1.00 -1.00 -1.00  1.00  0.00  0.00    0.00  0.00  0.00
  250.  46 44  0.00  1.00  0.00  0.00  0.00  1.00 -1.00 -1.00 -1.00    0.00  0.00  0.00
  251.  47 47 -1.00 -1.00 -1.00  0.00  1.00  0.00  0.00  0.00  1.00    0.00  0.00  0.00
  252.  48 48  1.00  0.00  0.00 -1.00 -1.00 -1.00  0.00  0.00  1.00    0.00  0.00  0.00
  253.  
  254.  DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
  255.           X                    Y                    Z
  256.    0.000000000000E+00   0.277000000000E+01   0.277000000000E+01
  257.    0.277000000000E+01   0.000000000000E+00   0.277000000000E+01
  258.    0.277000000000E+01   0.277000000000E+01   0.000000000000E+00
  259.  
  260.  
  261.  CARTESIAN COORDINATES - PRIMITIVE CELL
  262.  *******************************************************************************
  263.  *      ATOM          X(ANGSTROM)         Y(ANGSTROM)         Z(ANGSTROM)
  264.  *******************************************************************************
  265.    1    49 IN    0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  266.    2    15 P     2.770000000000E+00  2.770000000000E+00  2.770000000000E+00
  267.  
  268.  *******************************************************************************
  269.  LOCAL ATOMIC FUNCTIONS BASIS SET
  270.  *******************************************************************************
  271.    ATOM  X(AU)  Y(AU)  Z(AU)    NO. TYPE  EXPONENT  S COEF   P COEF   D/F/G COEF
  272.  *******************************************************************************
  273.    1 IN  0.000  0.000  0.000
  274.                                   1 S  
  275.                                          3.983E+06 4.870E-05 0.000E+00 0.000E+00
  276.                                          5.919E+05 3.860E-04 0.000E+00 0.000E+00
  277.                                          1.284E+05 2.250E-03 0.000E+00 0.000E+00
  278.                                          3.265E+04 1.120E-02 0.000E+00 0.000E+00
  279.                                          9.389E+03 4.640E-02 0.000E+00 0.000E+00
  280.                                          2.988E+03 1.551E-01 0.000E+00 0.000E+00
  281.                                          1.057E+03 3.512E-01 0.000E+00 0.000E+00
  282.                                          4.185E+02 4.270E-01 0.000E+00 0.000E+00
  283.                                          1.753E+02 1.887E-01 0.000E+00 0.000E+00
  284.                              2-   5 SP
  285.                                          1.160E+04-3.300E-04 1.040E-03 0.000E+00
  286.                                          2.682E+03-6.420E-03 9.570E-03 0.000E+00
  287.                                          8.199E+02-5.390E-02 5.660E-02 0.000E+00
  288.                                          2.902E+02-1.475E-01 2.171E-01 0.000E+00
  289.                                          1.164E+02 1.374E-01 4.533E-01 0.000E+00
  290.                                          5.326E+01 6.125E-01 4.345E-01 0.000E+00
  291.                                          2.559E+01 4.209E-01 1.836E-01 0.000E+00
  292.                              6-   9 SP
  293.                                          2.544E+02 6.480E-03-1.460E-02 0.000E+00
  294.                                          9.865E+01-3.250E-02-7.050E-02 0.000E+00
  295.                                          4.150E+01-3.244E-01 3.170E-02 0.000E+00
  296.                                          1.856E+01 1.170E-02 8.767E-01 0.000E+00
  297.                                          8.691E+00 9.158E-01 1.293E+00 0.000E+00
  298.                                          4.163E+00 4.324E-01 4.410E-01 0.000E+00
  299.                             10-  14 D  
  300.                                          3.425E+02 0.000E+00 0.000E+00 1.280E-02
  301.                                          1.020E+02 0.000E+00 0.000E+00 8.940E-02
  302.                                          3.808E+01 0.000E+00 0.000E+00 2.915E-01
  303.                                          1.569E+01 0.000E+00 0.000E+00 4.663E-01
  304.                                          6.770E+00 0.000E+00 0.000E+00 3.293E-01
  305.                                          2.711E+00 0.000E+00 0.000E+00 5.540E-02
  306.                             15-  18 SP
  307.                                          6.597E+00-4.584E+00-7.620E-02 0.000E+00
  308.                                          3.174E+00 1.915E+00 5.664E-01 0.000E+00
  309.                                          1.413E+00 9.924E+00 8.942E-01 0.000E+00
  310.                             19-  22 SP
  311.                                          6.351E-01 1.000E+00 1.000E+00 0.000E+00
  312.                             23-  27 D  
  313.                                          5.078E+00 0.000E+00 0.000E+00 1.939E-01
  314.                                          1.971E+00 0.000E+00 0.000E+00 5.072E-01
  315.                                          7.589E-01 0.000E+00 0.000E+00 4.477E-01
  316.                             28-  32 D  
  317.                                          3.150E-01 0.000E+00 0.000E+00 1.000E+00
  318.                             33-  36 SP
  319.                                          2.850E-01 1.000E+00 1.000E+00 0.000E+00
  320.                             37-  40 SP
  321.                                          1.400E-01 1.000E+00 1.000E+00 0.000E+00
  322.    2 P   5.235  5.235  5.235
  323.                                  41 S  
  324.                                          2.027E+05 1.000E-04 0.000E+00 0.000E+00
  325.                                          2.241E+04 1.300E-03 0.000E+00 0.000E+00
  326.                                          4.625E+03 6.800E-03 0.000E+00 0.000E+00
  327.                                          1.312E+03 2.750E-02 0.000E+00 0.000E+00
  328.                                          4.251E+02 9.510E-02 0.000E+00 0.000E+00
  329.                                          1.464E+02 2.667E-01 0.000E+00 0.000E+00
  330.                                          5.184E+01 4.781E-01 0.000E+00 0.000E+00
  331.                                          1.859E+01 2.971E-01 0.000E+00 0.000E+00
  332.                             42-  45 SP
  333.                                          3.394E+02 8.900E-04 2.870E-03 0.000E+00
  334.                                          9.492E+01-3.549E-02 2.778E-02 0.000E+00
  335.                                          2.313E+01-1.530E-01 1.720E-01 0.000E+00
  336.                                          6.975E+00 3.550E-01 4.215E-01 0.000E+00
  337.                                          2.275E+00 9.102E-01 4.109E-01 0.000E+00
  338.                             46-  49 SP
  339.                                          1.219E+00-3.715E-01 9.158E-02 0.000E+00
  340.                                          4.810E-01 1.271E+00 9.349E-01 0.000E+00
  341.                             50-  53 SP
  342.                                          1.350E-01 1.000E+00 1.000E+00 0.000E+00
  343.                             54-  58 D  
  344.                                          7.458E-01 0.000E+00 0.000E+00 1.000E+00
  345.  *******************************************************************************
  346.  N. OF ATOMS PER CELL        2  COULOMB OVERLAP TOL         (T1) 10** -6
  347.  NUMBER OF SHELLS           15  COULOMB PENETRATION TOL     (T2) 10** -6
  348.  NUMBER OF AO               58  EXCHANGE OVERLAP TOL        (T3) 10** -6
  349.  N. OF ELECTRONS PER CELL   64  EXCHANGE PSEUDO OVP (F(G))  (T4) 10** -6
  350.  CORE ELECTRONS PER CELL    56  EXCHANGE PSEUDO OVP (P(G))  (T5) 10**-12
  351.  N. OF SYMMETRY OPERATORS   48  POLE ORDER IN MONO ZONE                4
  352.  *******************************************************************************
  353.  TYPE OF CALCULATION :  RESTRICTED CLOSED SHELL
  354.  HARTREE-FOCK HAMILTONIAN
  355.  EIGENVALUE LEVEL SHIFTING OF  0.300 HARTREE
  356.  LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
  357.  *******************************************************************************
  358.  MAX NUMBER OF SCF CYCLES      50  CONVERGENCE ON DELTAP        10**-16
  359.  WEIGHT OF F(I) IN F(I+1)      30% CONVERGENCE ON ENERGY        10**- 5
  360.  EIGENVALUE LEVEL SHIFTING OF  0.300 HARTREE
  361.  LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
  362.  SHRINK. FACT.(MONKH.)    8  8  8  NUMBER OF K POINTS IN THE IBZ     29
  363.  SHRINKING FACTOR(GILAT NET)    8  NUMBER OF K POINTS(GILAT NET)     29
  364.  *******************************************************************************
  365.  *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS =  8)
  366.    1-R(  0  0  0)   2-C(  1  0  0)   3-C(  2  0  0)   4-C(  3  0  0)
  367.    5-R(  4  0  0)   6-C(  1  1  0)   7-C(  2  1  0)   8-C(  3  1  0)
  368.    9-C(  4  1  0)  10-C(  5  1  0)  11-C(  6  1  0)  12-C(  7  1  0)
  369.   13-C(  2  2  0)  14-C(  3  2  0)  15-C(  4  2  0)  16-C(  5  2  0)
  370.   17-C(  6  2  0)  18-C(  3  3  0)  19-C(  4  3  0)  20-C(  5  3  0)
  371.   21-R(  4  4  0)  22-C(  3  2  1)  23-C(  4  2  1)  24-C(  5  2  1)
  372.   25-C(  4  3  1)  26-C(  5  3  1)  27-C(  6  3  1)  28-C(  5  4  1)
  373.   29-C(  6  4  2)
  374.  
  375.  DIRECT LATTICE VECTORS COMPON. (A.U.)     RECIP. LATTICE VECTORS COMPON. (A.U.)
  376.         X            Y            Z              X            Y            Z
  377.     0.0000000    5.2345414    5.2345414     -0.6001658    0.6001658    0.6001658
  378.     5.2345414    0.0000000    5.2345414      0.6001658   -0.6001658    0.6001658
  379.     5.2345414    5.2345414    0.0000000      0.6001658    0.6001658   -0.6001658
  380.  
  381.  DISK SPACE FOR EIGENVECTORS (FTN 10)     185020 REALS
  382.  
  383.  SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
  384.  
  385.  DIMENSIONS  P(G)=   72626 F(G)=   12457 P(G),F(G) (IRR)    4214
  386.  MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
  387.  
  388.  INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) =    307625
  389.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT       TELAPSE        0.01 TCPU        0.00
  390.  
  391.  NEIGHBORS OF THE NON-EQUIVALENT ATOMS
  392.  
  393.  N = NUMBER OF NEIGHBORS AT DISTANCE R
  394.     ATOM  N     R/ANG      R/AU   NEIGHBORS (ATOM LABELS AND CELL INDICES)
  395.    1 IN   6     2.7700     5.2345   2 P   -1 0 0   2 P    0-1 0   2 P    0 0-1
  396.                                     2 P   -1-1 0   2 P   -1 0-1   2 P    0-1-1
  397.    1 IN  12     3.9174     7.4028   1 IN  -1 0 0   1 IN   1 0 0   1 IN  -1 0 1
  398.                                     1 IN   1 0-1   1 IN  -1 1 0   1 IN   1-1 0
  399.                                     1 IN   0-1 0   1 IN   0 1 0   1 IN   0-1 1
  400.                                     1 IN   0 1-1   1 IN   0 0-1   1 IN   0 0 1
  401.    1 IN   8     4.7978     9.0665   2 P    0 0 0   2 P   -1-1 1   2 P   -1 1-1
  402.                                     2 P    1-1-1   2 P   -2 0 0   2 P    0-2 0
  403.                                     2 P    0 0-2   2 P   -1-1-1
  404.    1 IN   6     5.5400    10.4691   1 IN  -1-1 1   1 IN   1 1-1   1 IN  -1 1-1
  405.                                     1 IN   1-1 1   1 IN  -1 1 1   1 IN   1-1-1
  406.    1 IN  24     6.1939    11.7048   2 P    1 0-1   2 P   -1 0 1   2 P    1-1 0
  407.                                     2 P   -1 1 0   2 P    0 1-1   2 P    0-1 1
  408.                                     2 P   -2 0 1   2 P   -2 1 0   2 P    1 0-2
  409.                                     2 P    1-2 0   2 P    0-2 1   2 P    0 1-2
  410.                                     2 P   -2-1 1   2 P   -2 1-1   2 P   -1-2 1
  411.                                     2 P   -1 1-2   2 P    1-1-2   2 P    1-2-1
  412.                                     2 P   -2-1 0   2 P   -2 0-1   2 P   -1-2 0
  413.                                     2 P   -1 0-2   2 P    0-2-1   2 P    0-1-2
  414.    1 IN  24     6.7851    12.8220   1 IN  -2 0 1   1 IN   2 0-1   1 IN  -2 1 0
  415.                                     1 IN   2-1 0   1 IN  -2 1 1   1 IN   2-1-1
  416.                                     1 IN  -1-1 0   1 IN   1 1 0   1 IN  -1-1 2
  417.                                     1 IN   1 1-2   1 IN  -1 0-1   1 IN   1 0 1
  418.                                     1 IN  -1 0 2   1 IN   1 0-2   1 IN  -1 2-1
  419.                                     1 IN   1-2 1   1 IN  -1 2 0   1 IN   1-2 0
  420.                                     1 IN   0-2 1   1 IN   0 2-1   1 IN   0-1-1
  421.                                     1 IN   0 1 1   1 IN   0-1 2   1 IN   0 1-2
  422.  
  423.    2 P    6     2.7700     5.2345   1 IN   1 0 0   1 IN   0 1 0   1 IN   0 0 1
  424.                                     1 IN   1 1 0   1 IN   1 0 1   1 IN   0 1 1
  425.    2 P   12     3.9174     7.4028   2 P   -1 0 0   2 P    1 0 0   2 P   -1 0 1
  426.                                     2 P    1 0-1   2 P   -1 1 0   2 P    1-1 0
  427.                                     2 P    0-1 0   2 P    0 1 0   2 P    0-1 1
  428.                                     2 P    0 1-1   2 P    0 0-1   2 P    0 0 1
  429.    2 P    8     4.7978     9.0665   1 IN   0 0 0   1 IN   1 1-1   1 IN   1-1 1
  430.                                     1 IN  -1 1 1   1 IN   2 0 0   1 IN   0 2 0
  431.                                     1 IN   0 0 2   1 IN   1 1 1
  432.    2 P    6     5.5400    10.4691   2 P   -1-1 1   2 P    1 1-1   2 P   -1 1-1
  433.                                     2 P    1-1 1   2 P   -1 1 1   2 P    1-1-1
  434.    2 P   24     6.1939    11.7048   1 IN  -1 0 1   1 IN   1 0-1   1 IN  -1 1 0
  435.                                     1 IN   1-1 0   1 IN   0-1 1   1 IN   0 1-1
  436.                                     1 IN   2 0-1   1 IN   2-1 0   1 IN  -1 0 2
  437.                                     1 IN  -1 2 0   1 IN   0 2-1   1 IN   0-1 2
  438.                                     1 IN   2 1-1   1 IN   2-1 1   1 IN   1 2-1
  439.                                     1 IN   1-1 2   1 IN  -1 1 2   1 IN  -1 2 1
  440.                                     1 IN   2 1 0   1 IN   2 0 1   1 IN   1 2 0
  441.                                     1 IN   1 0 2   1 IN   0 2 1   1 IN   0 1 2
  442.    2 P   24     6.7851    12.8220   2 P   -2 0 1   2 P    2 0-1   2 P   -2 1 0
  443.                                     2 P    2-1 0   2 P   -2 1 1   2 P    2-1-1
  444.                                     2 P   -1-1 0   2 P    1 1 0   2 P   -1-1 2
  445.                                     2 P    1 1-2   2 P   -1 0-1   2 P    1 0 1
  446.                                     2 P   -1 0 2   2 P    1 0-2   2 P   -1 2-1
  447.                                     2 P    1-2 1   2 P   -1 2 0   2 P    1-2 0
  448.                                     2 P    0-2 1   2 P    0 2-1   2 P    0-1-1
  449.                                     2 P    0 1 1   2 P    0-1 2   2 P    0 1-2
  450.  
  451.  
  452.  THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
  453.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM        TELAPSE        0.01 TCPU        0.00
  454.  INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) =    307625
  455.  INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED =    308556
  456.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR      TELAPSE        0.09 TCPU        0.08
  457.  
  458.   GAUSS70 FOR COULOMB   GAUSS70 FOR EXCHANGE
  459.  **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS     7 BUFFERS
  460.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC        TELAPSE       25.11 TCPU       25.10
  461.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD      TELAPSE       25.28 TCPU       25.26
  462.  EEEEEEEEEE INT_CALC TERMINATION  DATE 03 10 2016 TIME 12:16:41.6
  463.  
  464.  *******************************************************************************
  465.  InP rocksalt structure                                                          
  466.  CRYSTAL - SCF - TYPE OF CALCULATION :  RESTRICTED CLOSED SHELL
  467.  *******************************************************************************
  468.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK        TELAPSE       25.30 TCPU       25.28
  469.  
  470.  AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
  471.          ATOMIC WAVEFUNCTION(S)
  472.  
  473.  
  474.  NUCLEAR CHARGE 49.0  SYMMETRY SPECIES            S    P    D
  475.  N. ELECTRONS   49.0  NUMBER OF PRIMITIVE GTOS   28   19   10
  476.                       NUMBER OF CONTRACTED GTOS   7    6    3
  477.                       NUMBER OF CLOSED SHELLS     5    3    2
  478.                       OPEN SHELL OCCUPATION       0    1    0
  479.  
  480.   ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY
  481.   49.0  14   -5.740024034E+03  5.739406268E+03 -2.000107636E+00  3.7E-06
  482.  
  483.  NUCLEAR CHARGE 15.0  SYMMETRY SPECIES            S    P
  484.  N. ELECTRONS   15.0  NUMBER OF PRIMITIVE GTOS   16    8
  485.                       NUMBER OF CONTRACTED GTOS   4    3
  486.                       NUMBER OF CLOSED SHELLS     3    1
  487.                       OPEN SHELL OCCUPATION       0    3
  488.  
  489.   ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY
  490.   15.0  10   -3.406538518E+02  3.409817142E+02 -1.999038475E+00  1.4E-06
  491.  
  492.  AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
  493.  
  494.  CHARGE NORMALIZATION FACTOR   1.00000000
  495.  TOTAL ATOMIC CHARGES:
  496.   49.0000000  15.0000000
  497.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       25.32 TCPU       25.31
  498.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       25.37 TCPU       25.35
  499.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       25.38 TCPU       25.35
  500.  CYC   0 ETOT(AU) -6.081182467918E+03 DETOT -6.08E+03 tst  0.00E+00 PX  1.00E+00
  501.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       25.43 TCPU       25.42
  502.  POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.1763053E-01 (RES. CHARGE  1.02E-09;IT. 10)
  503.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       25.47 TCPU       25.45
  504.  CHARGE NORMALIZATION FACTOR   1.00000000
  505.  TOTAL ATOMIC CHARGES:
  506.   47.7936075  16.2063925
  507.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       25.47 TCPU       25.45
  508.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       25.54 TCPU       25.52
  509.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       25.54 TCPU       25.52
  510.  CYC   1 ETOT(AU) -6.080801659028E+03 DETOT  3.81E-01 tst  0.00E+00 PX  1.00E+00
  511.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       25.57 TCPU       25.56
  512.  POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.5371788E-01 (RES. CHARGE  2.72E-08;IT.  6)
  513.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       25.61 TCPU       25.59
  514.  CHARGE NORMALIZATION FACTOR   1.00000000
  515.  TOTAL ATOMIC CHARGES:
  516.   47.6701782  16.3298218
  517.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       25.61 TCPU       25.59
  518.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       25.68 TCPU       25.66
  519.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       25.68 TCPU       25.66
  520.  CYC   2 ETOT(AU) -6.080807019832E+03 DETOT -5.36E-03 tst  2.53E-03 PX  2.34E-01
  521.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       25.72 TCPU       25.70
  522.  POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.6824462E-01 (RES. CHARGE  1.16E-08;IT.  8)
  523.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       25.75 TCPU       25.73
  524.  CHARGE NORMALIZATION FACTOR   1.00000000
  525.  TOTAL ATOMIC CHARGES:
  526.   47.5723485  16.4276515
  527.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       25.75 TCPU       25.73
  528.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       25.82 TCPU       25.80
  529.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       25.82 TCPU       25.80
  530.  CYC   3 ETOT(AU) -6.080815364427E+03 DETOT -8.34E-03 tst  3.33E-03 PX  2.29E-01
  531.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       25.86 TCPU       25.83
  532.  POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.7454488E-01 (RES. CHARGE  8.25E-09;IT.  6)
  533.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       25.89 TCPU       25.87
  534.  CHARGE NORMALIZATION FACTOR   1.00000000
  535.  TOTAL ATOMIC CHARGES:
  536.   47.4864066  16.5135934
  537.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       25.89 TCPU       25.87
  538.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       25.96 TCPU       25.94
  539.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       25.96 TCPU       25.95
  540.  CYC   4 ETOT(AU) -6.080820345894E+03 DETOT -4.98E-03 tst  1.53E-03 PX  1.37E-01
  541.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.00 TCPU       25.98
  542.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.7885457E-01
  543.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.03 TCPU       26.01
  544.  CHARGE NORMALIZATION FACTOR   1.00000000
  545.  TOTAL ATOMIC CHARGES:
  546.   47.3784549  16.6215451
  547.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.03 TCPU       26.01
  548.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.10 TCPU       26.08
  549.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.10 TCPU       26.08
  550.  CYC   5 ETOT(AU) -6.080839260969E+03 DETOT -1.89E-02 tst  9.26E-04 PX  2.85E-01
  551.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.14 TCPU       26.12
  552.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.8822021E-01
  553.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.17 TCPU       26.15
  554.  CHARGE NORMALIZATION FACTOR   1.00000000
  555.  TOTAL ATOMIC CHARGES:
  556.   47.3473899  16.6526101
  557.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.17 TCPU       26.16
  558.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.24 TCPU       26.22
  559.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.24 TCPU       26.22
  560.  CYC   6 ETOT(AU) -6.080839587679E+03 DETOT -3.27E-04 tst  7.40E-04 PX  3.62E-02
  561.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.28 TCPU       26.25
  562.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9188088E-01
  563.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.31 TCPU       26.28
  564.  CHARGE NORMALIZATION FACTOR   1.00000000
  565.  TOTAL ATOMIC CHARGES:
  566.   47.3288026  16.6711974
  567.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.31 TCPU       26.29
  568.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.55 TCPU       26.36
  569.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.55 TCPU       26.37
  570.  CYC   7 ETOT(AU) -6.080840195078E+03 DETOT -6.07E-04 tst  3.48E-04 PX  4.02E-02
  571.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.59 TCPU       26.40
  572.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9370937E-01
  573.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.62 TCPU       26.44
  574.  CHARGE NORMALIZATION FACTOR   1.00000000
  575.  TOTAL ATOMIC CHARGES:
  576.   47.3122846  16.6877154
  577.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.62 TCPU       26.44
  578.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.69 TCPU       26.50
  579.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.70 TCPU       26.50
  580.  CYC   8 ETOT(AU) -6.080840076845E+03 DETOT  1.18E-04 tst  2.33E-04 PX  2.61E-02
  581.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.73 TCPU       26.53
  582.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9445671E-01
  583.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.76 TCPU       26.56
  584.  CHARGE NORMALIZATION FACTOR   1.00000000
  585.  TOTAL ATOMIC CHARGES:
  586.   47.3046597  16.6953403
  587.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.77 TCPU       26.57
  588.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.84 TCPU       26.64
  589.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.84 TCPU       26.65
  590.  CYC   9 ETOT(AU) -6.080840379178E+03 DETOT -3.02E-04 tst  6.92E-05 PX  2.57E-02
  591.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       26.88 TCPU       26.67
  592.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9504838E-01
  593.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       26.91 TCPU       26.71
  594.  CHARGE NORMALIZATION FACTOR   1.00000000
  595.  TOTAL ATOMIC CHARGES:
  596.   47.2966878  16.7033122
  597.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       26.91 TCPU       26.71
  598.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       26.98 TCPU       26.78
  599.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       26.98 TCPU       26.79
  600.  CYC  10 ETOT(AU) -6.080840218077E+03 DETOT  1.61E-04 tst  7.21E-05 PX  1.87E-02
  601.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.02 TCPU       26.82
  602.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9527830E-01
  603.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.05 TCPU       26.85
  604.  CHARGE NORMALIZATION FACTOR   1.00000000
  605.  TOTAL ATOMIC CHARGES:
  606.   47.2943281  16.7056719
  607.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.05 TCPU       26.86
  608.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.12 TCPU       26.92
  609.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.13 TCPU       26.93
  610.  CYC  11 ETOT(AU) -6.080840416116E+03 DETOT -1.98E-04 tst  4.82E-05 PX  1.61E-02
  611.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.16 TCPU       26.96
  612.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9557144E-01
  613.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.19 TCPU       26.99
  614.  CHARGE NORMALIZATION FACTOR   1.00000000
  615.  TOTAL ATOMIC CHARGES:
  616.   47.2902049  16.7097951
  617.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.19 TCPU       26.99
  618.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.27 TCPU       27.06
  619.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.27 TCPU       27.06
  620.  CYC  12 ETOT(AU) -6.080840274156E+03 DETOT  1.42E-04 tst  3.85E-05 PX  1.33E-02
  621.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.30 TCPU       27.09
  622.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9564702E-01
  623.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.33 TCPU       27.12
  624.  CHARGE NORMALIZATION FACTOR   1.00000000
  625.  TOTAL ATOMIC CHARGES:
  626.   47.2899318  16.7100682
  627.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.33 TCPU       27.12
  628.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.41 TCPU       27.20
  629.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.41 TCPU       27.20
  630.  CYC  13 ETOT(AU) -6.080840419793E+03 DETOT -1.46E-04 tst  3.46E-05 PX  1.13E-02
  631.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.44 TCPU       27.23
  632.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9581398E-01
  633.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.47 TCPU       27.27
  634.  CHARGE NORMALIZATION FACTOR   1.00000000
  635.  TOTAL ATOMIC CHARGES:
  636.   47.2875158  16.7124842
  637.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.47 TCPU       27.27
  638.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.54 TCPU       27.33
  639.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.55 TCPU       27.34
  640.  CYC  14 ETOT(AU) -6.080840304640E+03 DETOT  1.15E-04 tst  2.82E-05 PX  9.38E-03
  641.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.58 TCPU       27.37
  642.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9582488E-01
  643.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.61 TCPU       27.41
  644.  CHARGE NORMALIZATION FACTOR   1.00000000
  645.  TOTAL ATOMIC CHARGES:
  646.   47.2879991  16.7120009
  647.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.61 TCPU       27.41
  648.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.68 TCPU       27.47
  649.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.69 TCPU       27.48
  650.  CYC  15 ETOT(AU) -6.080840415685E+03 DETOT -1.11E-04 tst  2.49E-05 PX  7.93E-03
  651.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.72 TCPU       27.52
  652.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9592589E-01
  653.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.75 TCPU       27.55
  654.  CHARGE NORMALIZATION FACTOR   1.00000000
  655.  TOTAL ATOMIC CHARGES:
  656.   47.2864072  16.7135928
  657.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.75 TCPU       27.55
  658.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.83 TCPU       27.61
  659.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.83 TCPU       27.62
  660.  CYC  16 ETOT(AU) -6.080840323423E+03 DETOT  9.23E-05 tst  2.06E-05 PX  6.58E-03
  661.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       27.86 TCPU       27.65
  662.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9590989E-01
  663.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       27.89 TCPU       27.69
  664.  CHARGE NORMALIZATION FACTOR   1.00000000
  665.  TOTAL ATOMIC CHARGES:
  666.   47.2871346  16.7128654
  667.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       27.89 TCPU       27.69
  668.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       27.96 TCPU       27.75
  669.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       27.97 TCPU       27.75
  670.  CYC  17 ETOT(AU) -6.080840409919E+03 DETOT -8.65E-05 tst  1.79E-05 PX  6.00E-03
  671.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.00 TCPU       27.80
  672.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9597659E-01
  673.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.03 TCPU       27.83
  674.  CHARGE NORMALIZATION FACTOR   1.00000000
  675.  TOTAL ATOMIC CHARGES:
  676.   47.2859930  16.7140070
  677.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.03 TCPU       27.83
  678.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.10 TCPU       27.90
  679.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.11 TCPU       27.90
  680.  CYC  18 ETOT(AU) -6.080840336714E+03 DETOT  7.32E-05 tst  1.49E-05 PX  5.52E-03
  681.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.14 TCPU       27.93
  682.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9595184E-01
  683.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.17 TCPU       27.96
  684.  CHARGE NORMALIZATION FACTOR   1.00000000
  685.  TOTAL ATOMIC CHARGES:
  686.   47.2867259  16.7132741
  687.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.17 TCPU       27.96
  688.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.25 TCPU       28.03
  689.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.25 TCPU       28.03
  690.  CYC  19 ETOT(AU) -6.080840404535E+03 DETOT -6.78E-05 tst  1.29E-05 PX  5.09E-03
  691.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.28 TCPU       28.07
  692.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599817E-01
  693.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.31 TCPU       28.10
  694.  CHARGE NORMALIZATION FACTOR   1.00000000
  695.  TOTAL ATOMIC CHARGES:
  696.   47.2858271  16.7141729
  697.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.31 TCPU       28.11
  698.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.39 TCPU       28.17
  699.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.39 TCPU       28.18
  700.  CYC  20 ETOT(AU) -6.080840346405E+03 DETOT  5.81E-05 tst  1.07E-05 PX  4.68E-03
  701.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.42 TCPU       28.21
  702.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9597205E-01
  703.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.45 TCPU       28.24
  704.  CHARGE NORMALIZATION FACTOR   1.00000000
  705.  TOTAL ATOMIC CHARGES:
  706.   47.2865130  16.7134870
  707.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.45 TCPU       28.24
  708.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.52 TCPU       28.31
  709.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.53 TCPU       28.31
  710.  CYC  21 ETOT(AU) -6.080840399869E+03 DETOT -5.35E-05 tst  9.27E-06 PX  4.31E-03
  711.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.56 TCPU       28.34
  712.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600618E-01
  713.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.59 TCPU       28.38
  714.  CHARGE NORMALIZATION FACTOR   1.00000000
  715.  TOTAL ATOMIC CHARGES:
  716.   47.2857889  16.7142111
  717.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.59 TCPU       28.38
  718.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.66 TCPU       28.45
  719.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.67 TCPU       28.45
  720.  CYC  22 ETOT(AU) -6.080840353629E+03 DETOT  4.62E-05 tst  7.75E-06 PX  3.98E-03
  721.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.70 TCPU       28.49
  722.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9598231E-01
  723.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.73 TCPU       28.52
  724.  CHARGE NORMALIZATION FACTOR   1.00000000
  725.  TOTAL ATOMIC CHARGES:
  726.   47.2863921  16.7136079
  727.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.73 TCPU       28.52
  728.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.81 TCPU       28.59
  729.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.81 TCPU       28.60
  730.  CYC  23 ETOT(AU) -6.080840396329E+03 DETOT -4.27E-05 tst  6.69E-06 PX  3.66E-03
  731.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.84 TCPU       28.63
  732.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600899E-01
  733.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       28.87 TCPU       28.66
  734.  CHARGE NORMALIZATION FACTOR   1.00000000
  735.  TOTAL ATOMIC CHARGES:
  736.   47.2857920  16.7142080
  737.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       28.88 TCPU       28.66
  738.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       28.95 TCPU       28.73
  739.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       28.95 TCPU       28.73
  740.  CYC  24 ETOT(AU) -6.080840358631E+03 DETOT  3.77E-05 tst  5.60E-06 PX  3.38E-03
  741.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       28.98 TCPU       28.76
  742.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9598769E-01
  743.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.01 TCPU       28.80
  744.  CHARGE NORMALIZATION FACTOR   1.00000000
  745.  TOTAL ATOMIC CHARGES:
  746.   47.2863124  16.7136876
  747.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.01 TCPU       28.80
  748.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.08 TCPU       28.87
  749.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.09 TCPU       28.87
  750.  CYC  25 ETOT(AU) -6.080840393027E+03 DETOT -3.44E-05 tst  4.82E-06 PX  3.11E-03
  751.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.12 TCPU       28.90
  752.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600937E-01
  753.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.15 TCPU       28.93
  754.  CHARGE NORMALIZATION FACTOR   1.00000000
  755.  TOTAL ATOMIC CHARGES:
  756.   47.2858130  16.7141870
  757.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.15 TCPU       28.93
  758.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.22 TCPU       29.00
  759.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.23 TCPU       29.00
  760.  CYC  26 ETOT(AU) -6.080840362692E+03 DETOT  3.03E-05 tst  4.04E-06 PX  2.86E-03
  761.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.26 TCPU       29.05
  762.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599113E-01
  763.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.29 TCPU       29.08
  764.  CHARGE NORMALIZATION FACTOR   1.00000000
  765.  TOTAL ATOMIC CHARGES:
  766.   47.2862622  16.7137378
  767.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.29 TCPU       29.08
  768.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.36 TCPU       29.15
  769.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.37 TCPU       29.15
  770.  CYC  27 ETOT(AU) -6.080840390523E+03 DETOT -2.78E-05 tst  3.46E-06 PX  2.64E-03
  771.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.40 TCPU       29.19
  772.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600900E-01
  773.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.43 TCPU       29.22
  774.  CHARGE NORMALIZATION FACTOR   1.00000000
  775.  TOTAL ATOMIC CHARGES:
  776.   47.2858435  16.7141565
  777.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.43 TCPU       29.22
  778.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.50 TCPU       29.28
  779.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.51 TCPU       29.29
  780.  CYC  28 ETOT(AU) -6.080840366120E+03 DETOT  2.44E-05 tst  2.89E-06 PX  2.42E-03
  781.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.54 TCPU       29.32
  782.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599373E-01
  783.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.57 TCPU       29.35
  784.  CHARGE NORMALIZATION FACTOR   1.00000000
  785.  TOTAL ATOMIC CHARGES:
  786.   47.2862201  16.7137799
  787.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.57 TCPU       29.35
  788.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.64 TCPU       29.43
  789.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.65 TCPU       29.43
  790.  CYC  29 ETOT(AU) -6.080840388363E+03 DETOT -2.22E-05 tst  2.47E-06 PX  2.23E-03
  791.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.68 TCPU       29.46
  792.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600812E-01
  793.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.71 TCPU       29.50
  794.  CHARGE NORMALIZATION FACTOR   1.00000000
  795.  TOTAL ATOMIC CHARGES:
  796.   47.2858685  16.7141315
  797.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.71 TCPU       29.50
  798.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.78 TCPU       29.57
  799.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.79 TCPU       29.57
  800.  CYC  30 ETOT(AU) -6.080840368597E+03 DETOT  1.98E-05 tst  2.07E-06 PX  2.04E-03
  801.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.82 TCPU       29.60
  802.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599515E-01
  803.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.85 TCPU       29.63
  804.  CHARGE NORMALIZATION FACTOR   1.00000000
  805.  TOTAL ATOMIC CHARGES:
  806.   47.2861899  16.7138101
  807.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.85 TCPU       29.63
  808.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       29.92 TCPU       29.70
  809.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       29.93 TCPU       29.70
  810.  CYC  31 ETOT(AU) -6.080840386684E+03 DETOT -1.81E-05 tst  1.76E-06 PX  1.88E-03
  811.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       29.96 TCPU       29.74
  812.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600723E-01
  813.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       29.99 TCPU       29.77
  814.  CHARGE NORMALIZATION FACTOR   1.00000000
  815.  TOTAL ATOMIC CHARGES:
  816.   47.2858938  16.7141062
  817.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       29.99 TCPU       29.77
  818.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.06 TCPU       29.84
  819.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.07 TCPU       29.84
  820.  CYC  32 ETOT(AU) -6.080840370636E+03 DETOT  1.60E-05 tst  1.47E-06 PX  1.73E-03
  821.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.10 TCPU       29.88
  822.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599645E-01
  823.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.13 TCPU       29.91
  824.  CHARGE NORMALIZATION FACTOR   1.00000000
  825.  TOTAL ATOMIC CHARGES:
  826.   47.2861675  16.7138325
  827.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.13 TCPU       29.91
  828.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.20 TCPU       29.98
  829.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.20 TCPU       29.98
  830.  CYC  33 ETOT(AU) -6.080840385399E+03 DETOT -1.48E-05 tst  1.26E-06 PX  1.59E-03
  831.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.24 TCPU       30.01
  832.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600655E-01
  833.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.27 TCPU       30.05
  834.  CHARGE NORMALIZATION FACTOR   1.00000000
  835.  TOTAL ATOMIC CHARGES:
  836.   47.2859143  16.7140857
  837.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.27 TCPU       30.05
  838.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.34 TCPU       30.12
  839.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.34 TCPU       30.12
  840.  CYC  34 ETOT(AU) -6.080840372248E+03 DETOT  1.32E-05 tst  1.05E-06 PX  1.46E-03
  841.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.38 TCPU       30.16
  842.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599739E-01
  843.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.41 TCPU       30.19
  844.  CHARGE NORMALIZATION FACTOR   1.00000000
  845.  TOTAL ATOMIC CHARGES:
  846.   47.2861453  16.7138547
  847.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.41 TCPU       30.19
  848.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.48 TCPU       30.25
  849.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.48 TCPU       30.26
  850.  CYC  35 ETOT(AU) -6.080840384244E+03 DETOT -1.20E-05 tst  8.98E-07 PX  1.34E-03
  851.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.52 TCPU       30.29
  852.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600577E-01
  853.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.55 TCPU       30.32
  854.  CHARGE NORMALIZATION FACTOR   1.00000000
  855.  TOTAL ATOMIC CHARGES:
  856.   47.2859304  16.7140696
  857.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.55 TCPU       30.32
  858.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.62 TCPU       30.40
  859.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.62 TCPU       30.40
  860.  CYC  36 ETOT(AU) -6.080840373314E+03 DETOT  1.09E-05 tst  7.57E-07 PX  1.24E-03
  861.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.66 TCPU       30.43
  862.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599802E-01
  863.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.69 TCPU       30.47
  864.  CHARGE NORMALIZATION FACTOR   1.00000000
  865.  TOTAL ATOMIC CHARGES:
  866.   47.2861284  16.7138716
  867.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.69 TCPU       30.47
  868.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.76 TCPU       30.53
  869.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.76 TCPU       30.53
  870.  CYC  37 ETOT(AU) -6.080840383412E+03 DETOT -1.01E-05 tst  6.43E-07 PX  1.14E-03
  871.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.79 TCPU       30.57
  872.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600522E-01
  873.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.83 TCPU       30.60
  874.  CHARGE NORMALIZATION FACTOR   1.00000000
  875.  TOTAL ATOMIC CHARGES:
  876.   47.2859473  16.7140527
  877.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.83 TCPU       30.60
  878.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       30.90 TCPU       30.67
  879.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       30.90 TCPU       30.68
  880.  CYC  38 ETOT(AU) -6.080840374202E+03 DETOT  9.21E-06 tst  5.43E-07 PX  1.05E-03
  881.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE       30.93 TCPU       30.71
  882.  INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599871E-01
  883.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE       30.97 TCPU       30.74
  884.  CHARGE NORMALIZATION FACTOR   1.00000000
  885.  TOTAL ATOMIC CHARGES:
  886.   47.2861139  16.7138861
  887.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM        TELAPSE       30.97 TCPU       30.74
  888.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL        TELAPSE       31.04 TCPU       30.82
  889.  +++ ENERGIES IN A.U. +++
  890.  ::: EXT EL-POLE : L =  0                         -1.4570703495597E+03
  891.  ::: EXT EL-POLE : L =  1                         -1.7774756406309E-22
  892.  ::: EXT EL-POLE : L =  2                          6.4310715999486E-19
  893.  ::: EXT EL-POLE : L =  3                          4.7172705132236E-22
  894.  ::: EXT EL-POLE : L =  4                          1.4844904026959E-03
  895.  ::: EXT EL-SPHEROPOLE                             1.8755541764911E+01
  896.  ::: BIELET ZONE E-E                               3.1366891282604E+03
  897.  ::: TOTAL E-E                                     1.6983758049561E+03
  898.  ::: TOTAL E-N + N-E                              -1.3207800085506E+04
  899.  ::: TOTAL N-N                                    -6.5152580975789E+02
  900.  ::: KINETIC ENERGY                                6.0801097075646E+03
  901.  ::: TOTAL   ENERGY                               -6.0808403827433E+03
  902.  ::: VIRIAL COEFFICIENT                            9.9993991627519E-01
  903.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY      TELAPSE       31.04 TCPU       30.82
  904.  CYC  39 ETOT(AU) -6.080840382743E+03 DETOT -8.54E-06 tst  4.61E-07 PX  1.05E-03
  905.  
  906.  == SCF ENDED - CONVERGENCE ON ENERGY      E(AU) -6.0808403827433E+03 CYCLES  39
  907.  
  908.  TOTAL ENERGY(HF)(AU)(  39) -6.0808403827433E+03 DE-8.5E-06 tst 4.6E-07 PX 1.0E-03
  909.  EIGENVECTORS IN FORTRAN UNIT 10
  910.  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE       31.06 TCPU       30.84
  911.  EEEEEEEEEE TERMINATION  DATE 03 10 2016 TIME 12:16:47.4
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